Phytochemical Analysis, α-Glucosidase and Amylase Inhibitory, and Molecular Docking Studies on Persicaria hydropiper L. Leaves Essential Oils

Table 2

Results of the docking study against α-glucosidase.

Compounds	Ligand		Receptor			Interaction	Distance	E (kcal/mol)	Docking scores
4-Thujanol	C	1	OD2	ASP	68	Hydrogen-donor	3.26	−0.1	−8.0694
	C	1	OD2	ASP	349	Hydrogen-donor	3.76	−0.2
	C	18	OD1	ASP	214	Hydrogen-donor	3.48	−0.1
	O	28	OD2	ASP	68	Hydrogen-donor	2.91	−1.8
	O	28	NH1	ARG	439	Hydrogen-acceptor	3.06	−3.4
Alpha-bulnesene	C	1	O	ASP	349	Hydrogen-donor	3.67	−0.1	−7.6718
	C	17	O	ASP	349	Hydrogen-donor	3.57	−0.1
	C	21	OE1	GLU	276	Hydrogen-donor	3.84	−0.1
	C	21	OE2	GLU	276	Hydrogen-donor	3.5	−0.1
	C	25	OD2	ASP	408	Hydrogen-donor	3.76	−0.1
	C	3	6-ring	PHE	300	Hydrogen-pi	4.61	−0.1
	C	30	6-ring	PHE	177	Hydrogen-pi	4.23	−0.1
Alpha-muurolene	C	22	OD2	ASP	349	Hydrogen-donor	4.14	−0.1	−7.5763
	C	28	OE1	GLU	276	Hydrogen-donor	3.56	−0.1
	C	28	OE2	GLU	276	Hydrogen-donor	3.62	−0.1
	C	32	OD1	ASN	347	Hydrogen-donor	3.79	−0.1
	C	14	6-ring	PHE	300	Hydrogen-pi	4.55	−0.1
	C	32	6-ring	PHE	300	Hydrogen-pi	4.04	−0.3
Beta-elemene	C	21	OE1	GLN	350	Hydrogen-donor	3.57	−0.1	−7.7074
	C	33	OE2	GLU	276	Hydrogen-donor	3.38	−0.1
	C	36	OD2	ASP	349	Hydrogen-donor	3.81	−0.1
	C	33	5-ring	HIS	348	Hydrogen-pi	4.26	−0.1
Beta-ocimene	C	7	OD2	ASP	408	Hydrogen-donor	3.76	−0.1	−7.1334
	C	13	O	ASP	349	Hydrogen-donor	3.94	−0.1
	C	19	OE1	GLN	350	Hydrogen-donor	3.86	−0.1
	C	23	OD1	ASN	347	Hydrogen-donor	3.55	−0.1
	C	23	O	ASP	349	Hydrogen-donor	3.41	−0.1
	C	19	6-ring	PHE	300	Hydrogen-pi	3.53	−0.3
	C	23	6-ring	PHE	300	Hydrogen-pi	4.55	−0.1
Bornyl acetate	C	1	6-ring	PHE	177	Hydrogen-pi	4.06	−0.7	−7.2826
Campherenone	O	23	NH1	ARG	439	Hydrogen-acceptor	2.95	−1	−6.5621
Caprylic acid	O	1	O	ASP	349	Hydrogen-donor	2.97	−1.8	−8.0814
	C	19	OD2	ASP	349	Hydrogen-donor	3.48	−0.1
	O	26	NE	ARG	312	Hydrogen-acceptor	3.02	−0.2
	O	26	CE1	TYR	313	Hydrogen-acceptor	3.37	−0.1
Fenchol	C	6	OD2	ASP	408	Hydrogen-donor	3.67	−0.1	−7.3643
	O	29	O	ASP	349	Hydrogen-donor	2.99	−1.3
	C	21	6-ring	PHE	300	Hydrogen-pi	4.5	−0.1
	C	25	6-ring	PHE	300	Hydrogen-pi	4.31	−0.4
Fixol	O	1	OD2	ASP	68	Hydrogen-donor	2.94	−2.3	−7.6468
	C	4	OD1	ASP	214	Hydrogen-donor	3.87	−0.1
	C	8	OD2	ASP	349	Hydrogen-donor	3.58	−0.1
	C	21	OD2	ASP	408	Hydrogen-donor	3.98	−0.1
	O	1	NH1	ARG	439	Hydrogen-acceptor	3.11	−3.2
	C	12	6-ring	PHE	177	Hydrogen-pi	3.98	−0.2
Isocaryophyllene	C	1	OD2	ASP	349	Hydrogen-donor	3.75	−0.1	−7.0742
	C	4	O	ASP	349	Hydrogen-donor	3.41	−0.1
	C	25	OD2	ASP	349	Hydrogen-donor	3.83	−0.1
	C	33	OD1	ASP	214	Hydrogen-donor	4.11	−0.1
	C	33	OE1	GLU	276	Hydrogen-donor	3.3	−0.1
	C	25	5-ring	HIS	348	Hydrogen-pi	4.65	−0.1
Limonene	C	2	OE1	GLN	350	Hydrogen-donor	3.96	−0.1	−7.1971
	C	5	O	ASP	349	Hydrogen-donor	3.51	−0.1
	C	15	O	VAL	303	Hydrogen-donor	3.82	−0.1
	C	15	OE1	GLN	350	Hydrogen-donor	3.77	−0.1
	C	24	OD2	ASP	408	Hydrogen-donor	3.75	−0.1
Myrcene	C	23	O	VAL	303	Hydrogen-donor	3.35	−0.1	−7.8979
	C	23	OE1	GLN	350	Hydrogen-donor	3.4	−0.1
Nerolidol	C	2	OE1	GLN	350	Hydrogen-donor	3.7	−0.1	−8.2988
	C	6	O	ASP	349	Hydrogen-donor	3.53	−0.1
	C	33	OD2	ASP	68	Hydrogen-donor	3.31	−0.1
	C	37	OD2	ASP	68	Hydrogen-donor	3.8	−0.1
	C	37	OD2	ASP	349	Hydrogen-donor	3.59	−0.1
	C	24	6-ring	PHE	177	Hydrogen-pi	4.78	−0.2
	C	30	6-ring	PHE	177	Hydrogen-pi	4	−0.8
	C	33	6-ring	PHE	177	Hydrogen-pi	4.57	−0.3
	O	41	6-ring	PHE	300	Hydrogen-pi	3.96	−0.1
Octylcyclopropane	C	9	OD1	ASP	214	Hydrogen-donor	3.69	−0.1	−7.5104
	C	12	OE2	GLU	276	Hydrogen-donor	4.17	−0.1
	C	15	OD2	ASP	349	Hydrogen-donor	3.51	−0.1
	C	21	O	ASP	349	Hydrogen-donor	3.96	−0.1
	C	27	O	ASP	349	Hydrogen-donor	4.04	−0.1
	C	30	OE1	GLN	350	Hydrogen-donor	3.72	−0.1
	C	27	6-ring	PHE	300	Hydrogen-pi	3.88	−0.1
Sativene	C	3	OE1	GLN	350	Hydrogen-donor	3.81	−0.1	−7.6121
	C	35	OD1	ASP	214	Hydrogen-donor	3.78	−0.1
ß-Caryophyllene epoxide	C	9	OD2	ASP	408	Hydrogen-donor	3.75	−0.1	−8.3182
	C	12	O	ASP	349	Hydrogen-donor	3.52	−0.1
	C	16	OD2	ASP	408	Hydrogen-donor	3.66	−0.1
	C	30	OE1	GLU	276	Hydrogen-donor	3.6	−0.1
	C	38	OD2	ASP	408	Hydrogen-donor	3.66	−0.1
	O	25	NE	ARG	312	Hydrogen-acceptor	2.83	−3.7
	O	25	NH2	ARG	312	Hydrogen-acceptor	2.98	−2.8
	C	27	6-ring	PHE	177	Hydrogen-pi	3.97	−0.2
Terpineol	C	7	OD1	ASP	214	Hydrogen-donor	3.91	−0.1	−7.8178
	C	20	OD1	ASP	214	Hydrogen-donor	3.68	−0.1
	C	24	OE1	GLN	181	Hydrogen-donor	4.12	−0.1
	O	28	OD2	ASP	68	Hydrogen-donor	2.93	−2.2
	O	28	NH1	ARG	439	Hydrogen-acceptor	3.35	−1.6
	C	4	6-ring	PHE	177	Hydrogen-pi	4.62	−0.5
	C	24	6-ring	PHE	177	Hydrogen-pi	3.49	−0.1